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Evans DA Doman TN Thorner DA Bodkin MJ 《Journal of chemical information and modeling》2007,47(3):1248-1257
The programs Phase and Catalyst HypoGen are compared for their performance in determining three-dimensional quantitative structure-activity relationships. Eight sets of compounds with measured activity were collected from the public literature and partitioned into suitable training and test sets by an automated procedure. A range of models is built with each program, and suggested parameter variations are investigated. The models are assessed by their ability to predict the activity of compounds in the test set, and it is demonstrated that the performance of Phase is better than or equal to that of Catalyst HypoGen, with the data sets and parameters used here. Additionally, compounds in two of the data sets are overlaid on crystallographic structures of similar ligands in complex with the target receptor, in order to guide pharmacophore generation by the two programs, but the resulting models do not perform better. 相似文献
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van Eis MJ Wijsman GW de Wolf WH Bickelhaupt F Rogers DW Kooijman H Spek AL 《Chemistry (Weinheim an der Bergstrasse, Germany)》2000,6(9):1537-1546
The course of the hydrogenation of [5]- and [6]metacyclophane (1b and 1c) and their thermochemistry is described. Both compounds are hydrogenated rapidly (within 10 s) to furnish the bridgehead olefins 13b and 12c. The accompanying hydrogenation enthalpies are -220 and -141 kJmol(-1), respectively. Strain energies (SE) and olefinic strains (OS) of a number of bridgehead olefins have been evaluated by DFT calculations; it was concluded that 13b belongs to the class of hyperstable olefins which correlates nicely with its reluctance to undergo hydrogenation. By combining experimental hydrogenation enthalpies and DFT calculations, SE of 187 and 121 kJmol(-1) were derived for 1b and 1c. 相似文献
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